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ENAMINE-ZINC03336797

 MMsINC code: MMs01380369
Type: Neutral
Formula: C24H28N4O4S2
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN1CCN(CC1)C(=O)CCS(=O)(=O)c1ccccc1
InChI:   InChI=1/C24H28N4O4S2/c29-21(10-15-34(31,32)17-6-2-1-3-7-17)28-13-11-27(12-14-28)16-20-25-23(30)22-18-8-4-5-9-19(18)33-24(22)26-20/h1-3,6-7H,4-5,8-16H2,(H,25,26,30)

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Potential Energy
Epot(MMFF94)=96.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.644 g/mol  logS: -5.17553  SlogP: 2.40844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346003  Sterimol/B1: 3.46712  Sterimol/B2: 4.01305  Sterimol/B3: 4.48281
  Sterimol/B4: 7.22331  Sterimol/L: 23.5429 
 
 Surface and Volume Properties
  Accessible surface: 774.66  Positive charged surface: 506.284  Negative charged surface: 268.376  Volume: 445.375
  Hydrophobic surface: 615.199  Hydrophilic surface: 159.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01380370
ENAMINE-ZINC03336797